Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199578/Gau-605478.inp" -scrdir="/scratch/webmo-1704971/199578/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 605479. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C6H10 2,3-dimethyl-1,3-butadiene syn C2v ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 C 2 B8 1 A7 7 D6 0 H 9 B9 2 A8 3 D7 0 H 9 B10 2 A9 3 D8 0 H 9 B11 2 A10 3 D9 0 C 3 B12 4 A11 5 D10 0 H 13 B13 3 A12 4 D11 0 H 13 B14 3 A13 4 D12 0 H 13 B15 3 A14 4 D13 0 Variables: B1 1.33695 B2 1.49677 B3 1.33695 B4 1.08204 B5 1.08296 B6 1.08296 B7 1.08204 B8 1.51168 B9 1.09349 B10 1.09349 B11 1.08982 B12 1.51168 B13 1.09349 B14 1.08982 B15 1.09349 A1 123.21263 A2 123.21263 A3 122.89815 A4 120.82154 A5 120.82154 A6 122.89815 A7 119.22544 A8 111.71303 A9 111.71303 A10 110.60651 A11 119.22544 A12 111.71303 A13 110.60651 A14 111.71303 D1 0. D2 0. D3 -180. D4 -180. D5 0. D6 0. D7 -59.80572 D8 59.80572 D9 180. D10 180. D11 -120.19428 D12 0. D13 120.19428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 estimate D2E/DX2 ! ! R2 R(1,7) 1.083 estimate D2E/DX2 ! ! R3 R(1,8) 1.082 estimate D2E/DX2 ! ! R4 R(2,3) 1.4968 estimate D2E/DX2 ! ! R5 R(2,9) 1.5117 estimate D2E/DX2 ! ! R6 R(3,4) 1.337 estimate D2E/DX2 ! ! R7 R(3,13) 1.5117 estimate D2E/DX2 ! ! R8 R(4,5) 1.082 estimate D2E/DX2 ! ! R9 R(4,6) 1.083 estimate D2E/DX2 ! ! R10 R(9,10) 1.0935 estimate D2E/DX2 ! ! R11 R(9,11) 1.0935 estimate D2E/DX2 ! ! R12 R(9,12) 1.0898 estimate D2E/DX2 ! ! R13 R(13,14) 1.0935 estimate D2E/DX2 ! ! R14 R(13,15) 1.0898 estimate D2E/DX2 ! ! R15 R(13,16) 1.0935 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8215 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.8981 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.2803 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.2126 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.2254 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.5619 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.2126 estimate D2E/DX2 ! ! A8 A(2,3,13) 117.5619 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.2254 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.8981 estimate D2E/DX2 ! ! A11 A(3,4,6) 120.8215 estimate D2E/DX2 ! ! A12 A(5,4,6) 116.2803 estimate D2E/DX2 ! ! A13 A(2,9,10) 111.713 estimate D2E/DX2 ! ! A14 A(2,9,11) 111.713 estimate D2E/DX2 ! ! A15 A(2,9,12) 110.6065 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.835 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.8875 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.8875 estimate D2E/DX2 ! ! A19 A(3,13,14) 111.713 estimate D2E/DX2 ! ! A20 A(3,13,15) 110.6065 estimate D2E/DX2 ! ! A21 A(3,13,16) 111.713 estimate D2E/DX2 ! ! A22 A(14,13,15) 107.8875 estimate D2E/DX2 ! ! A23 A(14,13,16) 106.835 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.8875 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D7 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,2,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,9,10) 120.1943 estimate D2E/DX2 ! ! D10 D(1,2,9,11) -120.1943 estimate D2E/DX2 ! ! D11 D(1,2,9,12) 0.0 estimate D2E/DX2 ! ! D12 D(3,2,9,10) -59.8057 estimate D2E/DX2 ! ! D13 D(3,2,9,11) 59.8057 estimate D2E/DX2 ! ! D14 D(3,2,9,12) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(13,3,4,6) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,13,14) 59.8057 estimate D2E/DX2 ! ! D20 D(2,3,13,15) -180.0 estimate D2E/DX2 ! ! D21 D(2,3,13,16) -59.8057 estimate D2E/DX2 ! ! D22 D(4,3,13,14) -120.1943 estimate D2E/DX2 ! ! D23 D(4,3,13,15) 0.0 estimate D2E/DX2 ! ! D24 D(4,3,13,16) 120.1943 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.336954 3 6 0 1.252265 0.000000 2.156808 4 6 0 2.477636 0.000000 1.622100 5 1 0 2.652934 -0.000000 0.554359 6 1 0 3.358151 0.000000 2.252573 7 1 0 -0.930011 0.000000 -0.554872 8 1 0 0.908517 0.000000 -0.587705 9 6 0 -1.319255 0.000000 2.075030 10 1 0 -1.422842 -0.878070 2.718441 11 1 0 -1.422842 0.878070 2.718441 12 1 0 -2.152048 0.000000 1.372061 13 6 0 1.103419 0.000000 3.661147 14 1 0 0.555138 -0.878070 4.013417 15 1 0 2.080789 0.000000 4.143285 16 1 0 0.555138 0.878070 4.013417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336954 0.000000 3 C 2.493991 1.496773 0.000000 4 C 2.961400 2.493991 1.336954 0.000000 5 H 2.710235 2.765956 2.128313 1.082035 0.000000 6 H 4.043670 3.480738 2.108062 1.082960 1.838821 7 H 1.082960 2.108062 3.480738 4.043670 3.750718 8 H 1.082035 2.128313 2.765956 2.710235 2.085017 9 C 2.458899 1.511684 2.572820 3.823811 4.253319 10 H 3.191458 2.168868 2.870999 4.145685 4.697468 11 H 3.191458 2.168868 2.870999 4.145685 4.697468 12 H 2.552227 2.152334 3.493591 4.636431 4.874063 13 C 3.823811 2.572820 1.511684 2.458899 3.471761 14 H 4.145685 2.870999 2.168868 3.191458 4.139666 15 H 4.636431 3.493591 2.152334 2.552227 3.634246 16 H 4.145685 2.870999 2.168868 3.191458 4.139666 6 7 8 9 10 6 H 0.000000 7 H 5.125434 0.000000 8 H 3.750718 1.838821 0.000000 9 C 4.680774 2.658551 3.471761 0.000000 10 H 4.883230 3.424684 4.139666 1.093487 0.000000 11 H 4.883230 3.424684 4.139666 1.093487 1.756140 12 H 5.580107 2.281764 3.634246 1.089821 1.765074 13 C 2.658551 4.680774 4.253319 2.895706 2.835789 14 H 3.424684 4.883230 4.697468 2.835789 2.364184 15 H 2.281764 5.580107 4.874063 3.979696 3.882862 16 H 3.424684 4.883230 4.697468 2.835789 2.945063 11 12 13 14 15 11 H 0.000000 12 H 1.765074 0.000000 13 C 2.835789 3.979696 0.000000 14 H 2.945063 3.882862 1.093487 0.000000 15 H 3.882862 5.059307 1.089821 1.765074 0.000000 16 H 2.364184 3.882862 1.093487 1.756140 1.765074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H6),X(H4)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.480700 1.258844 2 6 0 -0.000000 0.748386 0.140289 3 6 0 -0.000000 -0.748386 0.140289 4 6 0 -0.000000 -1.480700 1.258844 5 1 0 -0.000000 -1.042509 2.248181 6 1 0 -0.000000 -2.562717 1.213662 7 1 0 0.000000 2.562717 1.213662 8 1 0 0.000000 1.042509 2.248181 9 6 0 0.000000 1.447853 -1.199836 10 1 0 0.878070 1.182092 -1.794881 11 1 0 -0.878070 1.182092 -1.794881 12 1 0 0.000000 2.529654 -1.067862 13 6 0 -0.000000 -1.447853 -1.199836 14 1 0 0.878070 -1.182092 -1.794881 15 1 0 -0.000000 -2.529654 -1.067862 16 1 0 -0.878070 -1.182092 -1.794881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8344320 3.2936545 2.0073737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 78 symmetry adapted basis functions of B2 symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9280976918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.87D-06 NBF= 78 33 33 78 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 78 33 33 78 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (B2) (A2) (B2) (A1) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.693470864 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18589 -10.18561 -10.16681 -10.16679 -10.15896 Alpha occ. eigenvalues -- -10.15894 -0.83166 -0.76213 -0.70483 -0.67123 Alpha occ. eigenvalues -- -0.59721 -0.50401 -0.48671 -0.45248 -0.43649 Alpha occ. eigenvalues -- -0.41565 -0.40260 -0.38847 -0.38669 -0.35043 Alpha occ. eigenvalues -- -0.34410 -0.30298 -0.22803 Alpha virt. eigenvalues -- -0.04187 0.00315 0.02042 0.02417 0.04208 Alpha virt. eigenvalues -- 0.04547 0.04886 0.04967 0.06200 0.07506 Alpha virt. eigenvalues -- 0.08090 0.08522 0.08833 0.10429 0.11158 Alpha virt. eigenvalues -- 0.12122 0.12425 0.12431 0.13165 0.15325 Alpha virt. eigenvalues -- 0.15367 0.17018 0.17607 0.18294 0.18936 Alpha virt. eigenvalues -- 0.20360 0.20606 0.21142 0.21177 0.21905 Alpha virt. eigenvalues -- 0.23367 0.24231 0.24676 0.26821 0.28009 Alpha virt. eigenvalues -- 0.29679 0.30494 0.33288 0.33589 0.39439 Alpha virt. eigenvalues -- 0.41078 0.41151 0.41738 0.42670 0.45294 Alpha virt. eigenvalues -- 0.46985 0.51277 0.51626 0.52087 0.52204 Alpha virt. eigenvalues -- 0.52958 0.55208 0.55233 0.56078 0.57643 Alpha virt. eigenvalues -- 0.59725 0.61225 0.61827 0.62105 0.63452 Alpha virt. eigenvalues -- 0.65819 0.65968 0.66122 0.66369 0.67405 Alpha virt. eigenvalues -- 0.68715 0.71615 0.72353 0.73106 0.76621 Alpha virt. eigenvalues -- 0.77000 0.79583 0.79868 0.81170 0.82581 Alpha virt. eigenvalues -- 0.86593 0.90585 0.91473 0.91880 0.96174 Alpha virt. eigenvalues -- 0.99809 1.01112 1.05168 1.09629 1.10944 Alpha virt. eigenvalues -- 1.11788 1.12022 1.13371 1.15200 1.17376 Alpha virt. eigenvalues -- 1.22650 1.25278 1.26242 1.26864 1.31866 Alpha virt. eigenvalues -- 1.33293 1.35533 1.38311 1.43731 1.45122 Alpha virt. eigenvalues -- 1.47490 1.47834 1.49849 1.50340 1.52932 Alpha virt. eigenvalues -- 1.71165 1.73266 1.74099 1.74266 1.75052 Alpha virt. eigenvalues -- 1.79343 1.84451 1.85641 1.92569 1.99233 Alpha virt. eigenvalues -- 2.00893 2.03595 2.05881 2.11528 2.15111 Alpha virt. eigenvalues -- 2.16842 2.18024 2.20998 2.22695 2.30595 Alpha virt. eigenvalues -- 2.33074 2.33583 2.34991 2.37805 2.39105 Alpha virt. eigenvalues -- 2.40677 2.47844 2.48153 2.51784 2.57264 Alpha virt. eigenvalues -- 2.61075 2.66385 2.71816 2.73196 2.75540 Alpha virt. eigenvalues -- 2.77039 2.82378 2.84569 2.85451 2.89271 Alpha virt. eigenvalues -- 2.91581 2.94700 2.95116 2.97693 3.05857 Alpha virt. eigenvalues -- 3.10665 3.12784 3.13230 3.18967 3.22614 Alpha virt. eigenvalues -- 3.23758 3.26592 3.28974 3.31718 3.33225 Alpha virt. eigenvalues -- 3.34564 3.36708 3.40804 3.46390 3.49981 Alpha virt. eigenvalues -- 3.50396 3.57366 3.58672 3.58711 3.60526 Alpha virt. eigenvalues -- 3.64323 3.66590 3.67074 3.68173 3.71662 Alpha virt. eigenvalues -- 3.72143 3.81124 3.83490 3.84049 3.86492 Alpha virt. eigenvalues -- 3.98127 4.01386 4.17615 4.17699 4.18218 Alpha virt. eigenvalues -- 4.21944 4.22771 4.24249 4.34989 4.35948 Alpha virt. eigenvalues -- 4.68812 4.84359 5.04291 23.79685 23.85831 Alpha virt. eigenvalues -- 23.99369 24.08718 24.16804 24.30414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.084245 0.135318 0.189852 -0.515152 -0.051299 0.010853 2 C 0.135318 5.135567 -0.063978 0.189852 0.022107 0.042117 3 C 0.189852 -0.063978 5.135567 0.135318 -0.101477 -0.022307 4 C -0.515152 0.189852 0.135318 6.084245 0.492248 0.354149 5 H -0.051299 0.022107 -0.101477 0.492248 0.594952 -0.041988 6 H 0.010853 0.042117 -0.022307 0.354149 -0.041988 0.582084 7 H 0.354149 -0.022307 0.042117 0.010853 0.000035 -0.000001 8 H 0.492248 -0.101477 0.022107 -0.051299 0.002980 0.000035 9 C -0.284537 0.246919 0.006476 0.101548 0.011409 0.000031 10 H -0.003612 -0.050801 -0.000161 0.005862 0.000042 -0.000033 11 H -0.003612 -0.050801 -0.000161 0.005862 0.000042 -0.000033 12 H -0.015076 -0.042554 0.028522 -0.002962 -0.000079 0.000023 13 C 0.101548 0.006476 0.246919 -0.284537 -0.010418 -0.018444 14 H 0.005862 -0.000161 -0.050801 -0.003612 -0.000497 0.000663 15 H -0.002962 0.028522 -0.042554 -0.015076 0.000545 0.003103 16 H 0.005862 -0.000161 -0.050801 -0.003612 -0.000497 0.000663 7 8 9 10 11 12 1 C 0.354149 0.492248 -0.284537 -0.003612 -0.003612 -0.015076 2 C -0.022307 -0.101477 0.246919 -0.050801 -0.050801 -0.042554 3 C 0.042117 0.022107 0.006476 -0.000161 -0.000161 0.028522 4 C 0.010853 -0.051299 0.101548 0.005862 0.005862 -0.002962 5 H 0.000035 0.002980 0.011409 0.000042 0.000042 -0.000079 6 H -0.000001 0.000035 0.000031 -0.000033 -0.000033 0.000023 7 H 0.582084 -0.041988 -0.018444 0.000663 0.000663 0.003103 8 H -0.041988 0.594952 -0.010418 -0.000497 -0.000497 0.000545 9 C -0.018444 -0.010418 5.541160 0.415631 0.415631 0.391168 10 H 0.000663 -0.000497 0.415631 0.589858 -0.042417 -0.026873 11 H 0.000663 -0.000497 0.415631 -0.042417 0.589858 -0.026873 12 H 0.003103 0.000545 0.391168 -0.026873 -0.026873 0.566093 13 C 0.000031 0.011409 -0.262103 -0.007773 -0.007773 0.009861 14 H -0.000033 0.000042 -0.007773 -0.000158 -0.000454 0.000114 15 H 0.000023 -0.000079 0.009861 0.000114 0.000114 -0.000043 16 H -0.000033 0.000042 -0.007773 -0.000454 -0.000158 0.000114 13 14 15 16 1 C 0.101548 0.005862 -0.002962 0.005862 2 C 0.006476 -0.000161 0.028522 -0.000161 3 C 0.246919 -0.050801 -0.042554 -0.050801 4 C -0.284537 -0.003612 -0.015076 -0.003612 5 H -0.010418 -0.000497 0.000545 -0.000497 6 H -0.018444 0.000663 0.003103 0.000663 7 H 0.000031 -0.000033 0.000023 -0.000033 8 H 0.011409 0.000042 -0.000079 0.000042 9 C -0.262103 -0.007773 0.009861 -0.007773 10 H -0.007773 -0.000158 0.000114 -0.000454 11 H -0.007773 -0.000454 0.000114 -0.000158 12 H 0.009861 0.000114 -0.000043 0.000114 13 C 5.541160 0.415631 0.391168 0.415631 14 H 0.415631 0.589858 -0.026873 -0.042417 15 H 0.391168 -0.026873 0.566093 -0.026873 16 H 0.415631 -0.042417 -0.026873 0.589858 Mulliken charges: 1 1 C -0.503687 2 C 0.525362 3 C 0.525362 4 C -0.503687 5 H 0.081894 6 H 0.089084 7 H 0.089084 8 H 0.081894 9 C -0.548787 10 H 0.120609 11 H 0.120609 12 H 0.114916 13 C -0.548787 14 H 0.120609 15 H 0.114916 16 H 0.120609 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.332709 2 C 0.525362 3 C 0.525362 4 C -0.332709 9 C -0.192653 13 C -0.192653 Electronic spatial extent (au): = 656.8299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6651 Tot= 0.6651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7854 YY= -37.3091 ZZ= -37.2171 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0149 YY= 1.4615 ZZ= 1.5534 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.6603 XYY= 0.0000 XXY= 0.0000 XXZ= -5.2492 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1641 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.7650 YYYY= -472.8253 ZZZZ= -357.6277 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.7853 XXZZ= -72.8742 YYZZ= -148.5499 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.249280976918D+02 E-N=-9.930816302531D+02 KE= 2.335533950476D+02 Symmetry A1 KE= 1.134819514136D+02 Symmetry A2 KE= 4.348454413708D+00 Symmetry B1 KE= 3.881005174495D+00 Symmetry B2 KE= 1.118419840457D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040387 -0.000000000 -0.000023555 2 6 -0.000045634 -0.000000000 -0.000010450 3 6 0.000027829 0.000000000 0.000037646 4 6 0.000005436 -0.000000000 -0.000046437 5 1 -0.000012568 0.000000000 0.000022163 6 1 -0.000005353 0.000000000 0.000008988 7 1 -0.000006097 0.000000000 0.000008501 8 1 -0.000015286 0.000000000 0.000020383 9 6 -0.000041835 -0.000000000 -0.000055982 10 1 0.000020700 0.000004827 0.000034412 11 1 0.000020700 -0.000004827 0.000034412 12 1 0.000006936 -0.000000000 -0.000020898 13 6 0.000068041 0.000000000 0.000015954 14 1 -0.000039819 0.000004827 -0.000005210 15 1 0.000016380 -0.000000000 -0.000014715 16 1 -0.000039819 -0.000004827 -0.000005210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068041 RMS 0.000023959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026779 RMS 0.000014096 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00611 0.00611 0.00809 0.01369 0.01369 Eigenvalues --- 0.02923 0.02923 0.02923 0.02923 0.07040 Eigenvalues --- 0.07040 0.07118 0.07118 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31182 0.31182 0.32718 Eigenvalues --- 0.34413 0.34413 0.34413 0.34413 0.34833 Eigenvalues --- 0.34833 0.35639 0.35639 0.35750 0.35750 Eigenvalues --- 0.57893 0.57893 RFO step: Lambda=-9.94326865D-08 EMin= 6.11387656D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014635 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.37D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52648 -0.00001 0.00000 -0.00001 -0.00001 2.52647 R2 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 R3 2.04475 -0.00002 0.00000 -0.00007 -0.00007 2.04468 R4 2.82849 0.00002 0.00000 0.00007 0.00007 2.82856 R5 2.85667 -0.00001 0.00000 -0.00003 -0.00003 2.85664 R6 2.52648 -0.00001 0.00000 -0.00001 -0.00001 2.52647 R7 2.85667 -0.00001 0.00000 -0.00003 -0.00003 2.85664 R8 2.04475 -0.00002 0.00000 -0.00007 -0.00007 2.04468 R9 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 R10 2.06639 0.00001 0.00000 0.00004 0.00004 2.06643 R11 2.06639 0.00001 0.00000 0.00004 0.00004 2.06643 R12 2.05946 0.00001 0.00000 0.00002 0.00002 2.05949 R13 2.06639 0.00001 0.00000 0.00004 0.00004 2.06643 R14 2.05946 0.00001 0.00000 0.00002 0.00002 2.05949 R15 2.06639 0.00001 0.00000 0.00004 0.00004 2.06643 A1 2.10873 -0.00001 0.00000 -0.00005 -0.00005 2.10868 A2 2.14498 -0.00000 0.00000 -0.00003 -0.00003 2.14495 A3 2.02947 0.00001 0.00000 0.00008 0.00008 2.02956 A4 2.15047 -0.00003 0.00000 -0.00010 -0.00010 2.15036 A5 2.08088 0.00002 0.00000 0.00007 0.00007 2.08095 A6 2.05184 0.00001 0.00000 0.00003 0.00003 2.05187 A7 2.15047 -0.00003 0.00000 -0.00010 -0.00010 2.15036 A8 2.05184 0.00001 0.00000 0.00003 0.00003 2.05187 A9 2.08088 0.00002 0.00000 0.00007 0.00007 2.08095 A10 2.14498 -0.00000 0.00000 -0.00003 -0.00003 2.14495 A11 2.10873 -0.00001 0.00000 -0.00005 -0.00005 2.10868 A12 2.02947 0.00001 0.00000 0.00008 0.00008 2.02956 A13 1.94976 -0.00001 0.00000 -0.00011 -0.00011 1.94965 A14 1.94976 -0.00001 0.00000 -0.00011 -0.00011 1.94965 A15 1.93045 -0.00001 0.00000 0.00001 0.00001 1.93046 A16 1.86462 -0.00002 0.00000 -0.00029 -0.00029 1.86434 A17 1.88299 0.00003 0.00000 0.00026 0.00026 1.88325 A18 1.88299 0.00003 0.00000 0.00026 0.00026 1.88325 A19 1.94976 -0.00001 0.00000 -0.00011 -0.00011 1.94965 A20 1.93045 -0.00001 0.00000 0.00001 0.00001 1.93046 A21 1.94976 -0.00001 0.00000 -0.00011 -0.00011 1.94965 A22 1.88299 0.00003 0.00000 0.00026 0.00026 1.88325 A23 1.86462 -0.00002 0.00000 -0.00029 -0.00029 1.86434 A24 1.88299 0.00003 0.00000 0.00026 0.00026 1.88325 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09779 0.00002 0.00000 0.00026 0.00026 2.09804 D10 -2.09779 -0.00002 0.00000 -0.00026 -0.00026 -2.09804 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.04381 0.00002 0.00000 0.00026 0.00026 -1.04355 D13 1.04381 -0.00002 0.00000 -0.00026 -0.00026 1.04355 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 1.04381 -0.00002 0.00000 -0.00026 -0.00026 1.04355 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -1.04381 0.00002 0.00000 0.00026 0.00026 -1.04355 D22 -2.09779 -0.00002 0.00000 -0.00026 -0.00026 -2.09804 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.09779 0.00002 0.00000 0.00026 0.00026 2.09804 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.971082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,7) 1.083 -DE/DX = 0.0 ! ! R3 R(1,8) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4968 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5117 -DE/DX = 0.0 ! ! R6 R(3,4) 1.337 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5117 -DE/DX = 0.0 ! ! R8 R(4,5) 1.082 -DE/DX = 0.0 ! ! R9 R(4,6) 1.083 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.8215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.8981 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2126 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.2254 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.5619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.2126 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.5619 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.2254 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.8981 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8215 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.2803 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.713 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.713 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6065 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8351 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8875 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8875 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.713 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6065 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.713 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8875 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8351 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8875 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 120.1943 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -120.1943 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -59.8057 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 59.8057 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 59.8057 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -59.8057 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -120.1943 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 120.1943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.336954 3 6 0 1.252265 0.000000 2.156808 4 6 0 2.477636 0.000000 1.622100 5 1 0 2.652934 -0.000000 0.554359 6 1 0 3.358151 0.000000 2.252573 7 1 0 -0.930011 -0.000000 -0.554872 8 1 0 0.908517 -0.000000 -0.587705 9 6 0 -1.319255 0.000000 2.075030 10 1 0 -1.422842 -0.878070 2.718441 11 1 0 -1.422842 0.878070 2.718440 12 1 0 -2.152048 0.000000 1.372061 13 6 0 1.103419 0.000000 3.661147 14 1 0 0.555138 -0.878070 4.013417 15 1 0 2.080789 0.000000 4.143285 16 1 0 0.555138 0.878070 4.013417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336954 0.000000 3 C 2.493991 1.496773 0.000000 4 C 2.961400 2.493991 1.336954 0.000000 5 H 2.710235 2.765956 2.128313 1.082035 0.000000 6 H 4.043670 3.480738 2.108062 1.082960 1.838821 7 H 1.082960 2.108062 3.480738 4.043670 3.750718 8 H 1.082035 2.128313 2.765956 2.710235 2.085017 9 C 2.458899 1.511684 2.572820 3.823811 4.253319 10 H 3.191458 2.168868 2.870999 4.145685 4.697468 11 H 3.191458 2.168868 2.870999 4.145685 4.697468 12 H 2.552227 2.152334 3.493591 4.636431 4.874063 13 C 3.823811 2.572820 1.511684 2.458899 3.471761 14 H 4.145685 2.870999 2.168868 3.191458 4.139666 15 H 4.636431 3.493591 2.152334 2.552227 3.634246 16 H 4.145685 2.870999 2.168868 3.191458 4.139666 6 7 8 9 10 6 H 0.000000 7 H 5.125434 0.000000 8 H 3.750718 1.838821 0.000000 9 C 4.680774 2.658551 3.471761 0.000000 10 H 4.883230 3.424684 4.139666 1.093487 0.000000 11 H 4.883230 3.424684 4.139666 1.093487 1.756140 12 H 5.580107 2.281764 3.634246 1.089821 1.765074 13 C 2.658551 4.680774 4.253319 2.895706 2.835789 14 H 3.424684 4.883230 4.697468 2.835789 2.364184 15 H 2.281764 5.580107 4.874063 3.979696 3.882862 16 H 3.424684 4.883230 4.697468 2.835789 2.945063 11 12 13 14 15 11 H 0.000000 12 H 1.765074 0.000000 13 C 2.835789 3.979696 0.000000 14 H 2.945063 3.882862 1.093487 0.000000 15 H 3.882862 5.059307 1.089821 1.765074 0.000000 16 H 2.364184 3.882862 1.093487 1.756140 1.765074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H6),X(H4)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.480700 1.258844 2 6 0 -0.000000 0.748386 0.140289 3 6 0 -0.000000 -0.748386 0.140289 4 6 0 -0.000000 -1.480700 1.258844 5 1 0 -0.000000 -1.042509 2.248181 6 1 0 0.000000 -2.562717 1.213662 7 1 0 0.000000 2.562717 1.213662 8 1 0 0.000000 1.042509 2.248181 9 6 0 0.000000 1.447853 -1.199836 10 1 0 0.878070 1.182092 -1.794881 11 1 0 -0.878070 1.182092 -1.794881 12 1 0 -0.000000 2.529654 -1.067862 13 6 0 -0.000000 -1.447853 -1.199836 14 1 0 0.878070 -1.182092 -1.794881 15 1 0 -0.000000 -2.529654 -1.067862 16 1 0 -0.878070 -1.182092 -1.794881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8344320 3.2936545 2.0073737 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 C,2,B8,1,A7,7,D6,0 H,9,B9,2,A8,3,D7,0 H,9,B10,2,A9,3,D8,0 H,9,B11,2,A10,3,D9,0 C,3,B12,4,A11,5,D10,0 H,13,B13,3,A12,4,D11,0 H,13,B14,3,A13,4,D12,0 H,13,B15,3,A14,4,D13,0 Variables: B1=1.33695447 B2=1.49677277 B3=1.33695447 B4=1.08203543 B5=1.08295995 B6=1.08295995 B7=1.08203543 B8=1.51168422 B9=1.093487 B10=1.093487 B11=1.08982074 B12=1.51168422 B13=1.093487 B14=1.08982074 B15=1.093487 A1=123.2126334 A2=123.2126334 A3=122.89814539 A4=120.82153701 A5=120.82153701 A6=122.89814539 A7=119.2254438 A8=111.71302877 A9=111.71302877 A10=110.6065101 A11=119.2254438 A12=111.71302877 A13=110.6065101 A14=111.71302877 D1=0. D2=0. D3=180. D4=180. D5=0. D6=0. D7=-59.80571662 D8=59.80571662 D9=180. D10=180. D11=-120.19428338 D12=0. D13=120.19428338 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\19-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H10 2,3-dimethyl-1,3-butadie ne syn C2v\\0,1\C,0.,-0.0000000079,0.\C,0.,0.0000000021,1.33695447\C,1 .252265299,0.0000000078,2.1568083319\C,2.477636466,0.0000000034,1.6221 002263\H,2.6529338407,-0.0000000047,0.5543589196\H,3.3581509844,0.0000 000078,2.2525734088\H,-0.9300106602,-0.0000000118,-0.5548715372\H,0.90 85174634,-0.0000000127,-0.587704591\C,-1.319254899,0.0000000081,2.0750 301447\H,-1.4228419258,-0.8780698375,2.7184405122\H,-1.4228419252,0.87 80698633,2.7184404991\H,-2.1520478294,0.0000000031,1.3720613084\C,1.10 34192707,0.0000000191,3.6611467413\H,0.5551375611,-0.8780698284,4.0134 170019\H,2.0807890336,0.0000000224,4.1432853067\H,0.5551375617,0.87806 98723,4.0134169887\\Version=ES64L-G16RevC.01\State=1-A1\HF=-234.693470 9\RMSD=3.856e-09\RMSF=2.396e-05\Dipole=-0.1433334,0.,0.218931\Quadrupo le=1.1070713,-2.2414854,1.1344141,0.,-0.0313302,0.\PG=C02V [SGV(C6H6), X(H4)]\\@ The archive entry for this job was punched. ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 49.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 08:20:04 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199578/Gau-605479.chk" ---------------------------------------- C6H10 2,3-dimethyl-1,3-butadiene syn C2v ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000079,0. C,0,0.,0.0000000021,1.33695447 C,0,1.252265299,0.0000000078,2.1568083319 C,0,2.477636466,0.0000000034,1.6221002263 H,0,2.6529338407,-0.0000000047,0.5543589196 H,0,3.3581509844,0.0000000078,2.2525734088 H,0,-0.9300106602,-0.0000000118,-0.5548715372 H,0,0.9085174634,-0.0000000127,-0.587704591 C,0,-1.319254899,0.0000000081,2.0750301447 H,0,-1.4228419258,-0.8780698375,2.7184405122 H,0,-1.4228419252,0.8780698633,2.7184404991 H,0,-2.1520478294,0.0000000031,1.3720613084 C,0,1.1034192707,0.0000000191,3.6611467413 H,0,0.5551375611,-0.8780698284,4.0134170019 H,0,2.0807890336,0.0000000224,4.1432853067 H,0,0.5551375617,0.8780698723,4.0134169887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.082 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4968 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5117 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.337 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.5117 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.082 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.083 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 120.8215 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.8981 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.2803 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.2126 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.2254 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.5619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.2126 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 117.5619 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.2254 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.8981 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 120.8215 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 116.2803 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 111.713 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 111.713 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 110.6065 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.8351 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 107.8875 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.8875 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 111.713 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 110.6065 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 111.713 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.8875 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 106.8351 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 107.8875 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 120.1943 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) -120.1943 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,2,9,10) -59.8057 calculate D2E/DX2 analytically ! ! D13 D(3,2,9,11) 59.8057 calculate D2E/DX2 analytically ! ! D14 D(3,2,9,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,14) 59.8057 calculate D2E/DX2 analytically ! ! D20 D(2,3,13,15) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,13,16) -59.8057 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,14) -120.1943 calculate D2E/DX2 analytically ! ! D23 D(4,3,13,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,3,13,16) 120.1943 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.336954 3 6 0 1.252265 0.000000 2.156808 4 6 0 2.477636 0.000000 1.622100 5 1 0 2.652934 -0.000000 0.554359 6 1 0 3.358151 0.000000 2.252573 7 1 0 -0.930011 -0.000000 -0.554872 8 1 0 0.908517 -0.000000 -0.587705 9 6 0 -1.319255 0.000000 2.075030 10 1 0 -1.422842 -0.878070 2.718441 11 1 0 -1.422842 0.878070 2.718440 12 1 0 -2.152048 0.000000 1.372061 13 6 0 1.103419 0.000000 3.661147 14 1 0 0.555138 -0.878070 4.013417 15 1 0 2.080789 0.000000 4.143285 16 1 0 0.555138 0.878070 4.013417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336954 0.000000 3 C 2.493991 1.496773 0.000000 4 C 2.961400 2.493991 1.336954 0.000000 5 H 2.710235 2.765956 2.128313 1.082035 0.000000 6 H 4.043670 3.480738 2.108062 1.082960 1.838821 7 H 1.082960 2.108062 3.480738 4.043670 3.750718 8 H 1.082035 2.128313 2.765956 2.710235 2.085017 9 C 2.458899 1.511684 2.572820 3.823811 4.253319 10 H 3.191458 2.168868 2.870999 4.145685 4.697468 11 H 3.191458 2.168868 2.870999 4.145685 4.697468 12 H 2.552227 2.152334 3.493591 4.636431 4.874063 13 C 3.823811 2.572820 1.511684 2.458899 3.471761 14 H 4.145685 2.870999 2.168868 3.191458 4.139666 15 H 4.636431 3.493591 2.152334 2.552227 3.634246 16 H 4.145685 2.870999 2.168868 3.191458 4.139666 6 7 8 9 10 6 H 0.000000 7 H 5.125434 0.000000 8 H 3.750718 1.838821 0.000000 9 C 4.680774 2.658551 3.471761 0.000000 10 H 4.883230 3.424684 4.139666 1.093487 0.000000 11 H 4.883230 3.424684 4.139666 1.093487 1.756140 12 H 5.580107 2.281764 3.634246 1.089821 1.765074 13 C 2.658551 4.680774 4.253319 2.895706 2.835789 14 H 3.424684 4.883230 4.697468 2.835789 2.364184 15 H 2.281764 5.580107 4.874063 3.979696 3.882862 16 H 3.424684 4.883230 4.697468 2.835789 2.945063 11 12 13 14 15 11 H 0.000000 12 H 1.765074 0.000000 13 C 2.835789 3.979696 0.000000 14 H 2.945063 3.882862 1.093487 0.000000 15 H 3.882862 5.059307 1.089821 1.765074 0.000000 16 H 2.364184 3.882862 1.093487 1.756140 1.765074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H6),X(H4)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.480700 1.258844 2 6 0 0.000000 0.748386 0.140289 3 6 0 -0.000000 -0.748386 0.140289 4 6 0 -0.000000 -1.480700 1.258844 5 1 0 -0.000000 -1.042509 2.248181 6 1 0 -0.000000 -2.562717 1.213662 7 1 0 0.000000 2.562717 1.213662 8 1 0 0.000000 1.042509 2.248181 9 6 0 0.000000 1.447853 -1.199836 10 1 0 0.878070 1.182092 -1.794881 11 1 0 -0.878070 1.182092 -1.794881 12 1 0 0.000000 2.529654 -1.067862 13 6 0 -0.000000 -1.447853 -1.199836 14 1 0 0.878070 -1.182092 -1.794881 15 1 0 -0.000000 -2.529654 -1.067862 16 1 0 -0.878070 -1.182092 -1.794881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8344320 3.2936545 2.0073737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 78 symmetry adapted basis functions of B2 symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9280976918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.87D-06 NBF= 78 33 33 78 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 78 33 33 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199578/Gau-605479.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.693470864 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 222 NOA= 23 NOB= 23 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.15984871D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.91D-14 4.17D-09 XBig12= 8.94D+01 7.17D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.91D-14 4.17D-09 XBig12= 1.85D+01 1.34D+00. 24 vectors produced by pass 2 Test12= 1.91D-14 4.17D-09 XBig12= 6.23D-01 1.65D-01. 24 vectors produced by pass 3 Test12= 1.91D-14 4.17D-09 XBig12= 5.73D-03 1.76D-02. 24 vectors produced by pass 4 Test12= 1.91D-14 4.17D-09 XBig12= 4.63D-05 1.18D-03. 24 vectors produced by pass 5 Test12= 1.91D-14 4.17D-09 XBig12= 1.14D-07 3.55D-05. 13 vectors produced by pass 6 Test12= 1.91D-14 4.17D-09 XBig12= 1.76D-10 1.89D-06. 3 vectors produced by pass 7 Test12= 1.91D-14 4.17D-09 XBig12= 2.90D-13 7.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 160 with 24 vectors. Isotropic polarizability for W= 0.000000 74.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18589 -10.18561 -10.16681 -10.16679 -10.15896 Alpha occ. eigenvalues -- -10.15894 -0.83166 -0.76213 -0.70483 -0.67123 Alpha occ. eigenvalues -- -0.59721 -0.50401 -0.48671 -0.45248 -0.43649 Alpha occ. eigenvalues -- -0.41565 -0.40260 -0.38847 -0.38669 -0.35043 Alpha occ. eigenvalues -- -0.34410 -0.30298 -0.22803 Alpha virt. eigenvalues -- -0.04187 0.00315 0.02042 0.02417 0.04208 Alpha virt. eigenvalues -- 0.04547 0.04886 0.04967 0.06200 0.07506 Alpha virt. eigenvalues -- 0.08090 0.08522 0.08833 0.10429 0.11158 Alpha virt. eigenvalues -- 0.12122 0.12425 0.12431 0.13165 0.15325 Alpha virt. eigenvalues -- 0.15367 0.17018 0.17607 0.18294 0.18936 Alpha virt. eigenvalues -- 0.20360 0.20606 0.21142 0.21177 0.21905 Alpha virt. eigenvalues -- 0.23367 0.24231 0.24676 0.26821 0.28009 Alpha virt. eigenvalues -- 0.29679 0.30494 0.33288 0.33589 0.39439 Alpha virt. eigenvalues -- 0.41078 0.41151 0.41738 0.42670 0.45294 Alpha virt. eigenvalues -- 0.46985 0.51277 0.51626 0.52087 0.52204 Alpha virt. eigenvalues -- 0.52958 0.55208 0.55233 0.56078 0.57643 Alpha virt. eigenvalues -- 0.59725 0.61225 0.61827 0.62105 0.63452 Alpha virt. eigenvalues -- 0.65819 0.65968 0.66122 0.66369 0.67405 Alpha virt. eigenvalues -- 0.68715 0.71615 0.72353 0.73106 0.76621 Alpha virt. eigenvalues -- 0.77000 0.79583 0.79868 0.81170 0.82581 Alpha virt. eigenvalues -- 0.86593 0.90585 0.91473 0.91880 0.96174 Alpha virt. eigenvalues -- 0.99809 1.01112 1.05168 1.09629 1.10944 Alpha virt. eigenvalues -- 1.11788 1.12022 1.13371 1.15200 1.17376 Alpha virt. eigenvalues -- 1.22650 1.25278 1.26242 1.26864 1.31866 Alpha virt. eigenvalues -- 1.33293 1.35533 1.38311 1.43731 1.45122 Alpha virt. eigenvalues -- 1.47490 1.47834 1.49849 1.50340 1.52932 Alpha virt. eigenvalues -- 1.71165 1.73266 1.74099 1.74266 1.75052 Alpha virt. eigenvalues -- 1.79343 1.84451 1.85641 1.92569 1.99233 Alpha virt. eigenvalues -- 2.00893 2.03595 2.05881 2.11528 2.15111 Alpha virt. eigenvalues -- 2.16842 2.18024 2.20998 2.22695 2.30595 Alpha virt. eigenvalues -- 2.33074 2.33583 2.34991 2.37805 2.39105 Alpha virt. eigenvalues -- 2.40677 2.47844 2.48153 2.51784 2.57264 Alpha virt. eigenvalues -- 2.61075 2.66385 2.71816 2.73196 2.75540 Alpha virt. eigenvalues -- 2.77039 2.82378 2.84569 2.85451 2.89271 Alpha virt. eigenvalues -- 2.91581 2.94700 2.95116 2.97693 3.05857 Alpha virt. eigenvalues -- 3.10665 3.12784 3.13230 3.18967 3.22614 Alpha virt. eigenvalues -- 3.23758 3.26592 3.28974 3.31718 3.33225 Alpha virt. eigenvalues -- 3.34564 3.36708 3.40804 3.46390 3.49981 Alpha virt. eigenvalues -- 3.50396 3.57366 3.58672 3.58711 3.60526 Alpha virt. eigenvalues -- 3.64323 3.66590 3.67074 3.68173 3.71662 Alpha virt. eigenvalues -- 3.72143 3.81124 3.83490 3.84049 3.86492 Alpha virt. eigenvalues -- 3.98127 4.01386 4.17615 4.17699 4.18218 Alpha virt. eigenvalues -- 4.21944 4.22771 4.24249 4.34989 4.35948 Alpha virt. eigenvalues -- 4.68812 4.84359 5.04291 23.79685 23.85831 Alpha virt. eigenvalues -- 23.99369 24.08718 24.16804 24.30414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.084245 0.135318 0.189852 -0.515152 -0.051299 0.010853 2 C 0.135318 5.135567 -0.063978 0.189852 0.022107 0.042117 3 C 0.189852 -0.063978 5.135567 0.135318 -0.101477 -0.022307 4 C -0.515152 0.189852 0.135318 6.084245 0.492248 0.354149 5 H -0.051299 0.022107 -0.101477 0.492248 0.594952 -0.041988 6 H 0.010853 0.042117 -0.022307 0.354149 -0.041988 0.582084 7 H 0.354149 -0.022307 0.042117 0.010853 0.000035 -0.000001 8 H 0.492248 -0.101477 0.022107 -0.051299 0.002980 0.000035 9 C -0.284537 0.246919 0.006476 0.101548 0.011409 0.000031 10 H -0.003612 -0.050800 -0.000161 0.005862 0.000042 -0.000033 11 H -0.003612 -0.050800 -0.000161 0.005862 0.000042 -0.000033 12 H -0.015076 -0.042554 0.028522 -0.002962 -0.000079 0.000023 13 C 0.101548 0.006476 0.246919 -0.284537 -0.010418 -0.018444 14 H 0.005862 -0.000161 -0.050800 -0.003612 -0.000497 0.000663 15 H -0.002962 0.028522 -0.042554 -0.015076 0.000545 0.003103 16 H 0.005862 -0.000161 -0.050800 -0.003612 -0.000497 0.000663 7 8 9 10 11 12 1 C 0.354149 0.492248 -0.284537 -0.003612 -0.003612 -0.015076 2 C -0.022307 -0.101477 0.246919 -0.050800 -0.050800 -0.042554 3 C 0.042117 0.022107 0.006476 -0.000161 -0.000161 0.028522 4 C 0.010853 -0.051299 0.101548 0.005862 0.005862 -0.002962 5 H 0.000035 0.002980 0.011409 0.000042 0.000042 -0.000079 6 H -0.000001 0.000035 0.000031 -0.000033 -0.000033 0.000023 7 H 0.582084 -0.041988 -0.018444 0.000663 0.000663 0.003103 8 H -0.041988 0.594952 -0.010418 -0.000497 -0.000497 0.000545 9 C -0.018444 -0.010418 5.541160 0.415631 0.415631 0.391168 10 H 0.000663 -0.000497 0.415631 0.589858 -0.042417 -0.026873 11 H 0.000663 -0.000497 0.415631 -0.042417 0.589858 -0.026873 12 H 0.003103 0.000545 0.391168 -0.026873 -0.026873 0.566093 13 C 0.000031 0.011409 -0.262103 -0.007773 -0.007773 0.009861 14 H -0.000033 0.000042 -0.007773 -0.000158 -0.000454 0.000114 15 H 0.000023 -0.000079 0.009861 0.000114 0.000114 -0.000043 16 H -0.000033 0.000042 -0.007773 -0.000454 -0.000158 0.000114 13 14 15 16 1 C 0.101548 0.005862 -0.002962 0.005862 2 C 0.006476 -0.000161 0.028522 -0.000161 3 C 0.246919 -0.050800 -0.042554 -0.050800 4 C -0.284537 -0.003612 -0.015076 -0.003612 5 H -0.010418 -0.000497 0.000545 -0.000497 6 H -0.018444 0.000663 0.003103 0.000663 7 H 0.000031 -0.000033 0.000023 -0.000033 8 H 0.011409 0.000042 -0.000079 0.000042 9 C -0.262103 -0.007773 0.009861 -0.007773 10 H -0.007773 -0.000158 0.000114 -0.000454 11 H -0.007773 -0.000454 0.000114 -0.000158 12 H 0.009861 0.000114 -0.000043 0.000114 13 C 5.541160 0.415631 0.391168 0.415631 14 H 0.415631 0.589858 -0.026873 -0.042417 15 H 0.391168 -0.026873 0.566093 -0.026873 16 H 0.415631 -0.042417 -0.026873 0.589858 Mulliken charges: 1 1 C -0.503687 2 C 0.525362 3 C 0.525362 4 C -0.503687 5 H 0.081894 6 H 0.089084 7 H 0.089084 8 H 0.081894 9 C -0.548787 10 H 0.120609 11 H 0.120609 12 H 0.114916 13 C -0.548787 14 H 0.120609 15 H 0.114916 16 H 0.120609 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.332709 2 C 0.525362 3 C 0.525362 4 C -0.332709 9 C -0.192653 13 C -0.192653 APT charges: 1 1 C -0.199863 2 C 0.120103 3 C 0.120103 4 C -0.199863 5 H 0.034355 6 H 0.028840 7 H 0.028840 8 H 0.034355 9 C 0.037644 10 H -0.006368 11 H -0.006368 12 H -0.008344 13 C 0.037644 14 H -0.006368 15 H -0.008344 16 H -0.006368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.136668 2 C 0.120103 3 C 0.120103 4 C -0.136668 9 C 0.016565 13 C 0.016565 Electronic spatial extent (au): = 656.8299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.6651 Tot= 0.6651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7854 YY= -37.3091 ZZ= -37.2171 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0149 YY= 1.4615 ZZ= 1.5534 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.6603 XYY= 0.0000 XXY= -0.0000 XXZ= -5.2492 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.1641 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.7650 YYYY= -472.8253 ZZZZ= -357.6277 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.7853 XXZZ= -72.8742 YYZZ= -148.5499 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.249280976918D+02 E-N=-9.930816295861D+02 KE= 2.335533949834D+02 Symmetry A1 KE= 1.134819513950D+02 Symmetry A2 KE= 4.348454414988D+00 Symmetry B1 KE= 3.881005156449D+00 Symmetry B2 KE= 1.118419840170D+02 Exact polarizability: 51.860 0.000 87.520 0.000 0.000 84.656 Approx polarizability: 78.555 0.000 122.809 -0.000 0.000 123.864 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -96.7743 -8.2974 -2.7361 -0.0012 -0.0008 -0.0004 Low frequencies --- 3.3450 179.8116 249.6773 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.3614866 2.0250929 0.9152643 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A2 B1 Frequencies -- -96.7706 179.8111 249.6766 Red. masses -- 2.7705 1.0351 1.0263 Frc consts -- 0.0153 0.0197 0.0377 IR Inten -- 0.0000 0.0000 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.00 0.00 -0.03 -0.00 -0.00 -0.02 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 4 6 -0.20 0.00 0.00 0.03 0.00 -0.00 -0.02 -0.00 -0.00 5 1 -0.42 0.00 0.00 0.08 0.00 -0.00 -0.07 -0.00 -0.00 6 1 -0.18 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 7 1 0.18 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 8 1 0.42 -0.00 0.00 -0.08 -0.00 -0.00 -0.07 -0.00 0.00 9 6 -0.20 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 10 1 -0.27 0.01 -0.12 -0.23 -0.30 -0.18 -0.21 -0.30 -0.18 11 1 -0.27 -0.01 0.12 -0.23 0.30 0.18 -0.21 0.30 0.18 12 1 -0.19 0.00 -0.00 0.38 0.00 0.00 0.41 0.00 -0.00 13 6 0.20 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 14 1 0.27 0.01 0.12 0.23 -0.30 0.18 -0.21 0.30 -0.18 15 1 0.19 -0.00 -0.00 -0.38 -0.00 0.00 0.41 0.00 0.00 16 1 0.27 -0.01 -0.12 0.23 0.30 -0.18 -0.21 -0.30 0.18 4 5 6 A1 B1 A1 Frequencies -- 306.8288 353.8796 427.8523 Red. masses -- 2.6810 2.7204 2.5717 Frc consts -- 0.1487 0.2007 0.2774 IR Inten -- 0.0081 10.6748 0.7409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 0.01 -0.10 -0.00 -0.00 0.00 0.21 -0.08 2 6 0.00 0.01 -0.08 0.25 -0.00 -0.00 -0.00 0.03 0.03 3 6 -0.00 -0.01 -0.08 0.25 -0.00 0.00 0.00 -0.03 0.03 4 6 0.00 0.13 0.01 -0.10 -0.00 0.00 -0.00 -0.21 -0.08 5 1 0.00 0.25 -0.04 -0.15 -0.00 0.00 -0.00 -0.41 0.01 6 1 0.00 0.13 0.16 -0.40 -0.00 -0.00 -0.00 -0.20 -0.31 7 1 -0.00 -0.13 0.16 -0.40 -0.00 0.00 0.00 0.20 -0.31 8 1 -0.00 -0.25 -0.04 -0.15 -0.00 -0.00 0.00 0.41 0.01 9 6 0.00 0.23 0.03 -0.06 0.00 -0.00 0.00 0.12 0.06 10 1 0.00 0.33 -0.02 -0.14 0.17 -0.19 0.00 0.19 0.03 11 1 -0.00 0.33 -0.02 -0.14 -0.17 0.19 -0.00 0.19 0.03 12 1 -0.00 0.20 0.24 -0.26 0.00 0.00 -0.00 0.11 0.18 13 6 -0.00 -0.23 0.03 -0.06 0.00 0.00 -0.00 -0.12 0.06 14 1 0.00 -0.33 -0.02 -0.14 -0.17 -0.19 0.00 -0.19 0.03 15 1 0.00 -0.20 0.24 -0.26 0.00 -0.00 0.00 -0.11 0.18 16 1 -0.00 -0.33 -0.02 -0.14 0.17 0.19 -0.00 -0.19 0.03 7 8 9 B2 B2 A2 Frequencies -- 456.1308 486.5517 524.0356 Red. masses -- 2.8177 2.1597 1.5703 Frc consts -- 0.3454 0.3012 0.2541 IR Inten -- 3.5664 5.1761 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.16 -0.00 0.09 -0.06 -0.01 0.00 0.00 2 6 0.00 0.10 0.13 0.00 -0.11 0.06 0.16 0.00 0.00 3 6 0.00 0.10 -0.13 0.00 -0.11 -0.06 -0.16 -0.00 0.00 4 6 -0.00 0.09 -0.16 -0.00 0.09 0.06 0.01 -0.00 0.00 5 1 0.00 0.10 -0.16 0.00 0.40 -0.08 0.47 -0.00 0.00 6 1 -0.00 0.09 -0.15 -0.00 0.07 0.39 -0.23 -0.00 -0.00 7 1 -0.00 0.09 0.15 -0.00 0.07 -0.39 0.23 0.00 -0.00 8 1 0.00 0.10 0.16 0.00 0.40 0.08 -0.47 0.00 0.00 9 6 -0.00 -0.14 0.06 0.00 -0.02 0.16 -0.01 -0.00 -0.00 10 1 -0.01 -0.34 0.14 0.00 0.06 0.12 -0.11 0.15 -0.21 11 1 0.01 -0.34 0.14 -0.00 0.06 0.12 -0.11 -0.15 0.21 12 1 -0.00 -0.10 -0.26 0.00 -0.04 0.28 -0.21 0.00 -0.00 13 6 -0.00 -0.14 -0.06 0.00 -0.02 -0.16 0.01 0.00 -0.00 14 1 0.01 -0.34 -0.14 -0.00 0.06 -0.12 0.11 0.15 0.21 15 1 -0.00 -0.10 0.26 0.00 -0.04 -0.28 0.21 -0.00 -0.00 16 1 -0.01 -0.34 -0.14 0.00 0.06 -0.12 0.11 -0.15 -0.21 10 11 12 B1 A1 A2 Frequencies -- 697.8108 719.3512 730.9774 Red. masses -- 1.0103 3.2735 1.3785 Frc consts -- 0.2898 0.9980 0.4340 IR Inten -- 0.0169 0.3806 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.10 -0.15 -0.01 -0.00 -0.00 2 6 0.01 -0.00 0.00 -0.00 -0.15 -0.05 0.13 -0.00 -0.00 3 6 0.01 -0.00 -0.00 0.00 0.15 -0.05 -0.13 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.10 -0.15 0.01 0.00 -0.00 5 1 -0.45 0.00 -0.00 0.00 -0.06 -0.08 -0.32 -0.00 -0.00 6 1 0.49 0.00 0.00 -0.00 0.12 -0.38 0.61 0.00 -0.00 7 1 0.49 0.00 -0.00 0.00 -0.12 -0.38 -0.61 -0.00 -0.00 8 1 -0.45 0.00 0.00 -0.00 0.06 -0.08 0.32 0.00 -0.00 9 6 0.01 0.00 -0.00 -0.00 -0.10 0.18 0.02 -0.00 0.00 10 1 -0.05 0.07 -0.11 0.00 0.03 0.13 -0.02 0.04 -0.07 11 1 -0.05 -0.07 0.11 -0.00 0.03 0.13 -0.02 -0.04 0.07 12 1 -0.11 -0.00 0.00 -0.00 -0.14 0.42 0.00 -0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.10 0.18 -0.02 0.00 0.00 14 1 -0.05 -0.07 -0.11 0.00 -0.03 0.13 0.02 0.04 0.07 15 1 -0.11 -0.00 -0.00 0.00 0.14 0.42 -0.00 0.00 0.00 16 1 -0.05 0.07 0.11 -0.00 -0.03 0.13 0.02 -0.04 -0.07 13 14 15 A2 B2 B1 Frequencies -- 915.6981 918.8116 925.4443 Red. masses -- 1.3867 2.1449 1.3438 Frc consts -- 0.6851 1.0669 0.6781 IR Inten -- 0.0000 0.0855 80.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.00 0.00 -0.00 0.03 -0.12 -0.12 -0.00 0.00 2 6 -0.04 -0.00 0.00 0.00 0.08 -0.08 0.03 -0.00 0.00 3 6 0.04 0.00 0.00 0.00 0.08 0.08 0.03 -0.00 -0.00 4 6 -0.12 0.00 0.00 -0.00 0.03 0.12 -0.12 -0.00 -0.00 5 1 0.53 -0.00 0.00 0.00 -0.41 0.32 0.53 0.00 -0.00 6 1 0.44 0.00 -0.00 0.00 0.04 -0.29 0.45 -0.00 0.00 7 1 -0.44 -0.00 -0.00 0.00 0.04 0.29 0.45 -0.00 -0.00 8 1 -0.53 0.00 0.00 0.00 -0.41 -0.32 0.53 0.00 0.00 9 6 -0.02 -0.00 -0.00 0.00 -0.06 0.15 0.01 0.00 -0.00 10 1 0.02 -0.03 0.07 -0.00 -0.09 0.16 -0.01 0.01 -0.03 11 1 0.02 0.03 -0.07 0.00 -0.09 0.16 -0.01 -0.01 0.03 12 1 0.03 -0.00 0.00 -0.00 -0.06 0.14 -0.01 0.00 -0.00 13 6 0.02 0.00 -0.00 0.00 -0.06 -0.15 0.01 0.00 0.00 14 1 -0.02 -0.03 -0.07 0.00 -0.09 -0.16 -0.01 -0.01 -0.03 15 1 -0.03 0.00 0.00 -0.00 -0.06 -0.14 -0.01 0.00 0.00 16 1 -0.02 0.03 0.07 -0.00 -0.09 -0.16 -0.01 0.01 0.03 16 17 18 A1 A1 B2 Frequencies -- 976.1632 1024.5778 1042.5622 Red. masses -- 1.7245 1.2847 1.4062 Frc consts -- 0.9682 0.7946 0.9006 IR Inten -- 2.8635 5.5133 0.3593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.08 -0.00 0.05 0.01 0.00 0.07 0.04 2 6 -0.00 0.09 -0.06 0.00 -0.02 0.02 -0.00 -0.01 0.02 3 6 0.00 -0.09 -0.06 -0.00 0.02 0.02 -0.00 -0.01 -0.02 4 6 -0.00 -0.07 -0.08 0.00 -0.05 0.01 0.00 0.07 -0.04 5 1 0.00 0.38 -0.28 -0.00 0.13 -0.07 0.00 -0.07 0.01 6 1 0.00 -0.09 0.41 -0.00 -0.06 0.24 -0.00 0.08 -0.25 7 1 -0.00 0.09 0.41 0.00 0.06 0.24 -0.00 0.08 0.25 8 1 -0.00 -0.38 -0.28 0.00 -0.13 -0.07 0.00 -0.07 -0.01 9 6 -0.00 -0.01 0.10 -0.00 -0.08 -0.06 0.00 -0.09 -0.05 10 1 -0.01 -0.12 0.13 0.04 0.27 -0.14 0.04 0.27 -0.14 11 1 0.01 -0.12 0.13 -0.04 0.27 -0.14 -0.04 0.27 -0.14 12 1 -0.00 -0.00 -0.03 0.00 -0.14 0.44 -0.00 -0.15 0.44 13 6 0.00 0.01 0.10 0.00 0.08 -0.06 0.00 -0.09 0.05 14 1 -0.01 0.12 0.13 0.04 -0.27 -0.14 -0.04 0.27 0.14 15 1 0.00 0.00 -0.03 -0.00 0.14 0.44 -0.00 -0.15 -0.44 16 1 0.01 0.12 0.13 -0.04 -0.27 -0.14 0.04 0.27 0.14 19 20 21 B1 A2 B2 Frequencies -- 1067.1875 1073.0249 1225.5786 Red. masses -- 1.4177 1.6010 2.2874 Frc consts -- 0.9513 1.0860 2.0243 IR Inten -- 0.1435 0.0000 13.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.11 0.03 2 6 0.08 0.00 -0.00 0.12 -0.00 -0.00 -0.00 0.17 -0.10 3 6 0.08 0.00 0.00 -0.12 0.00 -0.00 -0.00 0.17 0.10 4 6 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.11 -0.03 5 1 -0.15 0.00 -0.00 0.07 0.00 -0.00 0.00 0.26 -0.19 6 1 0.16 0.00 -0.00 -0.10 -0.00 0.00 -0.00 -0.13 0.45 7 1 0.16 0.00 0.00 0.10 0.00 0.00 -0.00 -0.13 -0.45 8 1 -0.15 0.00 0.00 -0.07 -0.00 -0.00 0.00 0.26 0.19 9 6 -0.11 -0.00 -0.00 -0.12 0.00 0.00 0.00 -0.07 0.02 10 1 0.12 -0.16 0.39 0.12 -0.15 0.41 0.05 0.07 0.05 11 1 0.12 0.16 -0.39 0.12 0.15 -0.41 -0.05 0.07 0.05 12 1 0.22 -0.00 0.00 0.23 0.00 -0.00 -0.00 -0.11 0.31 13 6 -0.11 -0.00 0.00 0.12 -0.00 0.00 0.00 -0.07 -0.02 14 1 0.12 0.16 0.39 -0.12 -0.15 -0.41 -0.05 0.07 -0.05 15 1 0.22 -0.00 -0.00 -0.23 -0.00 -0.00 -0.00 -0.11 -0.31 16 1 0.12 -0.16 -0.39 -0.12 0.15 0.41 0.05 0.07 -0.05 22 23 24 A1 B2 A1 Frequencies -- 1302.5190 1407.0641 1422.9194 Red. masses -- 3.2784 1.2036 1.2360 Frc consts -- 3.2770 1.4039 1.4745 IR Inten -- 4.7233 4.2089 5.0825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.10 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 6 0.00 0.23 -0.18 -0.00 -0.02 -0.02 0.00 -0.03 0.00 3 6 -0.00 -0.23 -0.18 -0.00 -0.02 0.02 -0.00 0.03 0.00 4 6 -0.00 0.04 0.10 0.00 0.00 0.00 0.00 -0.00 -0.01 5 1 -0.00 -0.38 0.28 0.00 0.17 -0.08 0.00 -0.05 0.02 6 1 -0.00 0.03 -0.17 -0.00 0.02 -0.21 0.00 -0.01 0.09 7 1 0.00 -0.03 -0.17 -0.00 0.02 0.21 -0.00 0.01 0.09 8 1 0.00 0.38 0.28 0.00 0.17 0.08 -0.00 0.05 0.02 9 6 -0.00 -0.09 0.04 0.00 0.05 -0.07 -0.00 0.05 -0.09 10 1 0.07 0.05 0.08 0.13 -0.23 0.27 0.17 -0.22 0.31 11 1 -0.07 0.05 0.08 -0.13 -0.23 0.27 -0.17 -0.22 0.31 12 1 0.00 -0.12 0.32 0.00 -0.02 0.35 0.00 -0.02 0.35 13 6 0.00 0.09 0.04 0.00 0.05 0.07 0.00 -0.05 -0.09 14 1 0.07 -0.05 0.08 -0.13 -0.23 -0.27 0.17 0.22 0.31 15 1 -0.00 0.12 0.32 0.00 -0.02 -0.35 -0.00 0.02 0.35 16 1 -0.07 -0.05 0.08 0.13 -0.23 -0.27 -0.17 0.22 0.31 25 26 27 B2 A1 A2 Frequencies -- 1439.3847 1453.2307 1476.6586 Red. masses -- 1.2500 1.3119 1.0459 Frc consts -- 1.5258 1.6324 1.3437 IR Inten -- 2.9700 1.0660 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.02 0.01 0.00 0.00 -0.00 2 6 0.00 0.01 0.09 -0.00 -0.08 -0.07 -0.01 0.00 0.00 3 6 0.00 0.01 -0.09 0.00 0.08 -0.07 0.01 -0.00 0.00 4 6 0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 5 1 -0.00 -0.39 0.19 -0.00 -0.37 0.18 -0.00 0.00 -0.00 6 1 -0.00 -0.02 0.39 0.00 -0.05 0.45 -0.01 0.00 -0.00 7 1 -0.00 -0.02 -0.39 -0.00 0.05 0.45 0.01 -0.00 -0.00 8 1 -0.00 -0.39 -0.19 0.00 0.37 0.18 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.06 -0.00 0.02 0.03 -0.04 -0.00 0.00 10 1 0.18 0.05 0.20 -0.15 -0.13 -0.13 0.04 0.34 -0.07 11 1 -0.18 0.05 0.20 0.15 -0.13 -0.13 0.04 -0.34 0.07 12 1 0.00 -0.01 0.04 0.00 0.01 0.04 0.51 0.00 -0.00 13 6 -0.00 -0.00 0.06 0.00 -0.02 0.03 0.04 0.00 0.00 14 1 -0.18 0.05 -0.20 -0.15 0.13 -0.13 -0.04 0.34 0.07 15 1 0.00 -0.01 -0.04 -0.00 -0.01 0.04 -0.51 -0.00 -0.00 16 1 0.18 0.05 -0.20 0.15 0.13 -0.13 -0.04 -0.34 -0.07 28 29 30 B2 B1 A1 Frequencies -- 1488.9007 1495.7204 1512.0834 Red. masses -- 1.0597 1.0432 1.0634 Frc consts -- 1.3841 1.3750 1.4326 IR Inten -- 35.9407 18.0613 4.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 0.01 0.02 2 6 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 0.03 0.01 3 6 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.03 0.01 4 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 5 1 0.00 -0.17 0.07 0.00 -0.00 0.00 -0.00 0.17 -0.07 6 1 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.01 -0.21 7 1 0.00 0.00 -0.19 0.00 0.00 -0.00 -0.00 -0.01 -0.21 8 1 0.00 -0.17 -0.07 0.00 -0.00 -0.00 0.00 -0.17 -0.07 9 6 0.00 0.04 -0.00 -0.04 0.00 0.00 0.00 0.03 -0.00 10 1 -0.22 -0.26 -0.21 0.04 0.34 -0.07 -0.22 -0.25 -0.21 11 1 0.22 -0.26 -0.21 0.04 -0.34 0.07 0.22 -0.25 -0.21 12 1 -0.00 -0.02 0.33 0.50 -0.00 0.00 -0.00 -0.02 0.33 13 6 0.00 0.04 0.00 -0.04 0.00 -0.00 -0.00 -0.03 -0.00 14 1 0.22 -0.26 0.21 0.04 -0.34 -0.07 -0.22 0.25 -0.21 15 1 -0.00 -0.02 -0.33 0.50 -0.00 -0.00 0.00 0.02 0.33 16 1 -0.22 -0.26 0.21 0.04 0.34 0.07 0.22 0.25 -0.21 31 32 33 A1 B2 B2 Frequencies -- 1654.3272 1695.7004 3020.8635 Red. masses -- 3.6040 4.8369 1.0384 Frc consts -- 5.8113 8.1944 5.5833 IR Inten -- 18.0973 2.5884 1.3458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.14 0.19 0.00 -0.14 -0.23 -0.00 0.00 0.00 2 6 -0.00 -0.16 -0.19 0.00 0.13 0.29 0.00 0.00 -0.00 3 6 0.00 0.16 -0.19 0.00 0.13 -0.29 0.00 0.00 0.00 4 6 0.00 -0.14 0.19 0.00 -0.14 0.23 -0.00 0.00 -0.00 5 1 -0.00 0.44 -0.05 -0.00 0.34 0.04 0.00 0.00 0.01 6 1 0.00 -0.13 -0.35 -0.00 -0.14 -0.35 0.00 -0.01 -0.00 7 1 -0.00 0.13 -0.35 -0.00 -0.14 0.35 0.00 -0.01 0.00 8 1 0.00 -0.44 -0.05 -0.00 0.34 -0.04 0.00 0.00 -0.01 9 6 0.00 0.00 0.02 -0.00 -0.01 -0.03 0.00 -0.00 0.04 10 1 0.06 0.00 0.11 -0.06 0.00 -0.13 0.38 -0.12 -0.24 11 1 -0.06 0.00 0.11 0.06 0.00 -0.13 -0.38 -0.12 -0.24 12 1 -0.00 0.02 -0.11 0.00 -0.03 0.15 -0.00 0.26 0.04 13 6 -0.00 -0.00 0.02 -0.00 -0.01 0.03 0.00 -0.00 -0.04 14 1 0.06 -0.00 0.11 0.06 0.00 0.13 -0.38 -0.12 0.24 15 1 0.00 -0.02 -0.11 0.00 -0.03 -0.15 -0.00 0.26 -0.04 16 1 -0.06 -0.00 0.11 -0.06 0.00 0.13 0.38 -0.12 0.24 34 35 36 A1 A2 B1 Frequencies -- 3028.6217 3062.9519 3073.1140 Red. masses -- 1.0371 1.0996 1.0994 Frc consts -- 5.6049 6.0781 6.1172 IR Inten -- 43.9123 0.0000 31.9899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.01 0.04 -0.06 -0.00 0.00 -0.06 0.00 0.00 10 1 0.37 -0.11 -0.24 0.39 -0.13 -0.27 0.39 -0.13 -0.27 11 1 -0.37 -0.11 -0.24 0.39 0.13 0.27 0.39 0.13 0.27 12 1 0.00 0.29 0.04 -0.02 0.00 0.00 -0.01 -0.00 -0.00 13 6 -0.00 0.01 0.04 0.06 0.00 0.00 -0.06 0.00 -0.00 14 1 0.37 0.11 -0.24 -0.39 -0.13 0.27 0.39 0.13 -0.27 15 1 -0.00 -0.29 0.04 0.02 -0.00 0.00 -0.01 -0.00 0.00 16 1 -0.37 0.11 -0.24 -0.39 0.13 -0.27 0.39 -0.13 0.27 37 38 39 B2 A1 B2 Frequencies -- 3105.5303 3107.9208 3142.2140 Red. masses -- 1.0992 1.0998 1.0598 Frc consts -- 6.2462 6.2590 6.1654 IR Inten -- 41.5420 1.5476 6.2195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 5 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.20 -0.44 6 1 0.00 -0.04 -0.00 -0.00 0.04 0.00 -0.00 0.51 0.03 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.00 0.51 -0.03 8 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.20 0.44 9 6 -0.00 -0.06 -0.02 0.00 -0.06 -0.02 -0.00 -0.00 -0.00 10 1 -0.15 0.03 0.09 -0.17 0.04 0.10 -0.00 0.00 -0.00 11 1 0.15 0.03 0.09 0.17 0.04 0.10 0.00 0.00 -0.00 12 1 0.00 0.65 0.09 0.00 0.64 0.09 -0.00 0.04 0.01 13 6 -0.00 -0.06 0.02 -0.00 0.06 -0.02 -0.00 -0.00 0.00 14 1 0.15 0.03 -0.09 -0.17 -0.04 0.10 0.00 0.00 0.00 15 1 0.00 0.65 -0.09 -0.00 -0.64 0.09 -0.00 0.04 -0.01 16 1 -0.15 0.03 -0.09 0.17 -0.04 0.10 -0.00 0.00 0.00 40 41 42 A1 B2 A1 Frequencies -- 3148.0436 3217.9038 3225.0443 Red. masses -- 1.0588 1.1160 1.1142 Frc consts -- 6.1820 6.8085 6.8280 IR Inten -- 7.5987 14.4663 7.6012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.00 -0.06 0.04 -0.00 0.05 -0.04 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.03 0.03 0.00 -0.06 -0.04 0.00 -0.05 -0.04 5 1 -0.00 -0.19 -0.40 -0.00 0.21 0.47 -0.00 0.22 0.50 6 1 -0.00 0.54 0.03 0.00 0.48 0.02 -0.00 0.44 0.02 7 1 0.00 -0.54 0.03 0.00 0.48 -0.02 0.00 -0.44 0.02 8 1 0.00 0.19 -0.40 -0.00 0.21 -0.47 0.00 -0.22 0.50 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.04 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 0.04 -0.01 0.00 0.02 -0.00 -0.00 0.01 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 373.309878 547.944908 899.055910 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.23202 0.15807 0.09634 Rotational constants (GHZ): 4.83443 3.29365 2.00737 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32276 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 258.71 359.23 441.46 509.15 615.58 (Kelvin) 656.27 700.04 753.97 1003.99 1034.99 1051.71 1317.49 1321.96 1331.51 1404.48 1474.14 1500.01 1535.44 1543.84 1763.33 1874.03 2024.45 2047.26 2070.95 2090.87 2124.58 2142.20 2152.01 2175.55 2380.21 2439.73 4346.35 4357.51 4406.90 4421.53 4468.17 4471.60 4520.95 4529.33 4629.85 4640.12 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147124 Thermal correction to Enthalpy= 0.148068 Thermal correction to Gibbs Free Energy= 0.112036 Sum of electronic and zero-point Energies= -234.552720 Sum of electronic and thermal Energies= -234.546347 Sum of electronic and thermal Enthalpies= -234.545403 Sum of electronic and thermal Free Energies= -234.581435 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.322 24.678 75.836 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.334 Vibrational 90.544 18.716 11.373 Vibration 1 0.629 1.867 2.330 Vibration 2 0.662 1.763 1.733 Vibration 3 0.697 1.661 1.379 Vibration 4 0.730 1.567 1.149 Vibration 5 0.789 1.410 0.866 Vibration 6 0.814 1.347 0.777 Vibration 7 0.843 1.280 0.693 Vibration 8 0.879 1.197 0.601 Q Log10(Q) Ln(Q) Total Bot 0.293206D-51 -51.532828 -118.658721 Total V=0 0.161514D+14 13.208210 30.413027 Vib (Bot) 0.130697D-63 -63.883736 -147.097738 Vib (Bot) 1 0.111708D+01 0.048085 0.110719 Vib (Bot) 2 0.781817D+00 -0.106895 -0.246135 Vib (Bot) 3 0.617410D+00 -0.209426 -0.482221 Vib (Bot) 4 0.520044D+00 -0.283960 -0.653842 Vib (Bot) 5 0.407921D+00 -0.389424 -0.896681 Vib (Bot) 6 0.374083D+00 -0.427032 -0.983277 Vib (Bot) 7 0.341801D+00 -0.466227 -1.073526 Vib (Bot) 8 0.306879D+00 -0.513033 -1.181302 Vib (V=0) 0.719949D+01 0.857302 1.974010 Vib (V=0) 1 0.172388D+01 0.236506 0.544575 Vib (V=0) 2 0.142803D+01 0.154737 0.356295 Vib (V=0) 3 0.129448D+01 0.112095 0.258108 Vib (V=0) 4 0.122142D+01 0.086865 0.200014 Vib (V=0) 5 0.114529D+01 0.058916 0.135658 Vib (V=0) 6 0.112445D+01 0.050940 0.117294 Vib (V=0) 7 0.110566D+01 0.043623 0.100445 Vib (V=0) 8 0.108666D+01 0.036095 0.083112 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.767560D+05 4.885112 11.248386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040381 -0.000000000 -0.000023537 2 6 -0.000045631 -0.000000000 -0.000010432 3 6 0.000027811 0.000000000 0.000037650 4 6 0.000005423 -0.000000000 -0.000046424 5 1 -0.000012564 0.000000000 0.000022146 6 1 -0.000005345 0.000000000 0.000008990 7 1 -0.000006102 0.000000000 0.000008495 8 1 -0.000015273 0.000000000 0.000020373 9 6 -0.000041828 -0.000000000 -0.000055971 10 1 0.000020702 0.000004839 0.000034403 11 1 0.000020702 -0.000004839 0.000034403 12 1 0.000006934 -0.000000000 -0.000020901 13 6 0.000068029 0.000000000 0.000015952 14 1 -0.000039811 0.000004839 -0.000005215 15 1 0.000016383 -0.000000000 -0.000014714 16 1 -0.000039811 -0.000004839 -0.000005215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068029 RMS 0.000023955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026780 RMS 0.000014095 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00793 0.00224 0.00410 0.01822 0.02154 Eigenvalues --- 0.02526 0.02899 0.03619 0.03684 0.05681 Eigenvalues --- 0.05758 0.05763 0.05985 0.10359 0.10835 Eigenvalues --- 0.11984 0.12182 0.12206 0.13070 0.14104 Eigenvalues --- 0.14227 0.14590 0.15527 0.18017 0.19309 Eigenvalues --- 0.21116 0.29115 0.30944 0.32680 0.32906 Eigenvalues --- 0.33290 0.33476 0.34367 0.34373 0.34997 Eigenvalues --- 0.35763 0.35902 0.35995 0.39775 0.41716 Eigenvalues --- 0.59062 0.59788 Eigenvalue 1 is -7.93D-03 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D17 1 -0.50484 -0.49264 -0.49264 -0.48043 -0.08032 D4 D15 D3 D2 D18 1 -0.08032 -0.06792 -0.06792 -0.04502 -0.04502 Angle between quadratic step and forces= 31.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015355 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.03D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52648 -0.00001 0.00000 -0.00001 -0.00001 2.52647 R2 2.04650 0.00000 0.00000 0.00001 0.00001 2.04650 R3 2.04475 -0.00002 0.00000 -0.00008 -0.00008 2.04467 R4 2.82849 0.00002 0.00000 0.00015 0.00015 2.82864 R5 2.85667 -0.00001 0.00000 -0.00004 -0.00004 2.85662 R6 2.52648 -0.00001 0.00000 -0.00001 -0.00001 2.52647 R7 2.85667 -0.00001 0.00000 -0.00004 -0.00004 2.85662 R8 2.04475 -0.00002 0.00000 -0.00008 -0.00008 2.04467 R9 2.04650 0.00000 0.00000 0.00001 0.00001 2.04650 R10 2.06639 0.00001 0.00000 0.00005 0.00005 2.06644 R11 2.06639 0.00001 0.00000 0.00005 0.00005 2.06644 R12 2.05946 0.00001 0.00000 -0.00001 -0.00001 2.05946 R13 2.06639 0.00001 0.00000 0.00005 0.00005 2.06644 R14 2.05946 0.00001 0.00000 -0.00001 -0.00001 2.05946 R15 2.06639 0.00001 0.00000 0.00005 0.00005 2.06644 A1 2.10873 -0.00001 0.00000 -0.00009 -0.00009 2.10865 A2 2.14498 -0.00000 0.00000 -0.00002 -0.00002 2.14495 A3 2.02947 0.00001 0.00000 0.00011 0.00011 2.02959 A4 2.15047 -0.00003 0.00000 -0.00011 -0.00011 2.15036 A5 2.08088 0.00002 0.00000 0.00008 0.00008 2.08095 A6 2.05184 0.00001 0.00000 0.00003 0.00003 2.05187 A7 2.15047 -0.00003 0.00000 -0.00011 -0.00011 2.15036 A8 2.05184 0.00001 0.00000 0.00003 0.00003 2.05187 A9 2.08088 0.00002 0.00000 0.00008 0.00008 2.08095 A10 2.14498 -0.00000 0.00000 -0.00002 -0.00002 2.14495 A11 2.10873 -0.00001 0.00000 -0.00009 -0.00009 2.10865 A12 2.02947 0.00001 0.00000 0.00011 0.00011 2.02959 A13 1.94976 -0.00001 0.00000 -0.00012 -0.00012 1.94964 A14 1.94976 -0.00001 0.00000 -0.00012 -0.00012 1.94964 A15 1.93045 -0.00001 0.00000 0.00000 0.00000 1.93045 A16 1.86462 -0.00002 0.00000 -0.00036 -0.00036 1.86426 A17 1.88299 0.00003 0.00000 0.00031 0.00031 1.88330 A18 1.88299 0.00003 0.00000 0.00031 0.00031 1.88330 A19 1.94976 -0.00001 0.00000 -0.00012 -0.00012 1.94964 A20 1.93045 -0.00001 0.00000 0.00000 0.00000 1.93045 A21 1.94976 -0.00001 0.00000 -0.00012 -0.00012 1.94964 A22 1.88299 0.00003 0.00000 0.00031 0.00031 1.88330 A23 1.86462 -0.00002 0.00000 -0.00036 -0.00036 1.86426 A24 1.88299 0.00003 0.00000 0.00031 0.00031 1.88330 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09779 0.00002 0.00000 0.00031 0.00031 2.09810 D10 -2.09779 -0.00002 0.00000 -0.00031 -0.00031 -2.09810 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.04381 0.00002 0.00000 0.00031 0.00031 -1.04350 D13 1.04381 -0.00002 0.00000 -0.00031 -0.00031 1.04350 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 1.04381 -0.00002 0.00000 -0.00031 -0.00031 1.04350 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04381 0.00002 0.00000 0.00031 0.00031 -1.04350 D22 -2.09779 -0.00002 0.00000 -0.00031 -0.00031 -2.09810 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.09779 0.00002 0.00000 0.00031 0.00031 2.09810 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-5.997580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,7) 1.083 -DE/DX = 0.0 ! ! R3 R(1,8) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4968 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5117 -DE/DX = 0.0 ! ! R6 R(3,4) 1.337 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5117 -DE/DX = 0.0 ! ! R8 R(4,5) 1.082 -DE/DX = 0.0 ! ! R9 R(4,6) 1.083 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.8215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.8981 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2126 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.2254 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.5619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.2126 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.5619 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.2254 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.8981 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8215 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.2803 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.713 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.713 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6065 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8351 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8875 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8875 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.713 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6065 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.713 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8875 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8351 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8875 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 120.1943 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -120.1943 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -59.8057 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 59.8057 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 59.8057 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -59.8057 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -120.1943 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 120.1943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.261679D+00 0.665121D+00 0.221860D+01 x -0.143334D+00 -0.364318D+00 -0.121523D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218932D+00 0.556469D+00 0.185618D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.746785D+02 0.110662D+02 0.123128D+02 aniso 0.343180D+02 0.508541D+01 0.565828D+01 xx 0.866607D+02 0.128418D+02 0.142884D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.518597D+02 0.768481D+01 0.855050D+01 zx 0.131275D+01 0.194530D+00 0.216444D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.855151D+02 0.126720D+02 0.140995D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000002 -0.00000000 6 1.38387243 -0.00000001 2.11376137 6 4.21236304 -0.00000001 2.11376137 6 5.59623547 -0.00000000 0.00000000 1 4.76817366 -0.00000001 -1.86957715 1 7.64095134 -0.00000000 0.08538069 1 -2.04471587 -0.00000002 0.08538069 1 0.82806181 -0.00000001 -1.86957715 6 0.06207165 -0.00000001 4.64623080 1 0.56428741 -1.65931155 5.77070230 1 0.56428740 1.65931152 5.77070230 1 -1.98223485 -0.00000002 4.39683622 6 5.53416382 -0.00000000 4.64623080 1 5.03194807 -1.65931154 5.77070230 1 7.57847032 -0.00000000 4.39683622 1 5.03194806 1.65931153 5.77070230 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.261679D+00 0.665121D+00 0.221860D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.261679D+00 0.665121D+00 0.221860D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.746785D+02 0.110662D+02 0.123128D+02 aniso 0.343180D+02 0.508541D+01 0.565828D+01 xx 0.875202D+02 0.129692D+02 0.144301D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.518597D+02 0.768481D+01 0.855050D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.846556D+02 0.125447D+02 0.139578D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\19-Jan-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H10 2,3-dimethyl-1,3-butadiene syn C2v\\0,1\C,0.,-0.0000 000079,0.\C,0.,0.0000000021,1.33695447\C,1.252265299,0.0000000078,2.15 68083319\C,2.477636466,0.0000000034,1.6221002263\H,2.6529338407,-0.000 0000047,0.5543589196\H,3.3581509844,0.0000000078,2.2525734088\H,-0.930 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I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 7 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 31.1 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 08:27:35 2025.